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DOE OSTI2020

Materials Data on CdH3NO5 by Materials Project

CdNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CdNH3O5 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH8(NO5)2 by Materials Project

CdH4(NO5)2(H2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen dihydrogen molecules and eight CdH4(NO5)2 clusters. In each CdH4(NO5)2 cluster, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.81 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.50 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom. The O–O bond length is 1.38 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5H2(NO7)2 by Materials Project

Cd5H2(NO7)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5H2(NO7)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to one H and five O atoms to form distorted corner-sharing CdHO5 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. The Cd–H bond length is 1.86 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.43 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdHO5 octahedra and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cd–O bond distances ranging from 2.23–2.27 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.21 Å) and four longer (2.24 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. H is bonded in a single-bond geometry to one Cd atom. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the second O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Cd atoms.

36 MATERIALS SCIENCE↗